Compound Detail

CHEMBL3754515

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Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3754515
Phase	Preclinical
Structure Type	MOL
InChI Key	KHPCIHZXOGHCLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.8

MW (Da)

3.63

ALogP

HBA

HBD

77.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	IC50	8.43	7.466	3.7	5
Misshapen-like kinase 1 CHEMBL5518	IC50	8.1	8.1	8.0	1
TRAF2 and NCK-interacting protein kinase CHEMBL4527	IC50	7.82	7.82	15.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.75	5.75	1800.0	2
Cytochrome P450 1A2 CHEMBL3356	IC50	5.52	5.52	3000.0	1

Parameter	Value	Units	Species
CL	89.0	mL.min-1.kg-1	Homo sapiens
CL	42.0	mL.min-1.kg-1	Homo sapiens
Fu	0.038	-	Mus musculus
Fu	56.2	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	3.7	nM	8.43	Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP...	26617966
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	3.7	nM	8.43	Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 res...	29570292
Misshapen-like kinase 1	IC50	=	8.0	nM	8.1	Inhibition of MINK (unknown origin) in presence of ATP (Km)	26617966
TRAF2 and NCK-interacting protein kinase	IC50	=	15.0	nM	7.82	Inhibition of TNIK (unknown origin) in presence of ATP (Km)	26617966
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	134.0	nM	6.87	Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 res...	29570292
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	160.0	nM	6.8	Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition o...	26617966
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	160.0	nM	6.8	Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TR...	29570292
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1800.0	nM	5.75	Inhibition of human ERG transfected in HEK293 cells	26617966
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1800.0	nM	5.75	Inhibition of human ERG expressed in HEK293 cells	29570292
Cytochrome P450 1A2	IC50	=	3000.0	nM	5.52	Inhibition of CYP1A2 (unknown origin)	26617966

PubMed	DOI	Target Context	# Activities
29570292	10.1021/acs.jmedchem.8b00152	ADMET	5
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 3A4	4
-	10.6019/CHEMBL5303304	HEK-293T	4
-	10.6019/CHEMBL5303304	Fibroblast	3
29570292	10.1021/acs.jmedchem.8b00152	No relevant target	3
29570292	10.1021/acs.jmedchem.8b00152	Mitogen-activated protein kinase kinase kinase kinase 4	3
26617966	10.1021/acsmedchemlett.5b00215	Cytochrome P450 3A4	3
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 1A2	2
26617966	10.1021/acsmedchemlett.5b00215	Misshapen-like kinase 1	2
26617966	10.1021/acsmedchemlett.5b00215	TRAF2 and NCK-interacting protein kinase	2
26617966	10.1021/acsmedchemlett.5b00215	Mitogen-activated protein kinase kinase kinase kinase 4	2
-	10.6019/CHEMBL5303304	U2OS	2
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 2D6	2
26617966	10.1021/acsmedchemlett.5b00215	Mus musculus	2
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 2C9	2
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 2C8	2
26617966	10.1021/acsmedchemlett.5b00215	No relevant target	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
26617966	10.1021/acsmedchemlett.5b00215	Voltage-gated inwardly rectifying potassium channel KCNH2	1
26617966	10.1021/acsmedchemlett.5b00215	Epithelial cell	1

Data from ChEMBL 36 via Core Engine